<div dir="ltr"><div><div><div>Dear Junfeng Qiao,<br></div> thanks a lot for your suggestion. That worked just fine!<br><br></div>best regards,<br></div>Rajdeep Banerjee<br>PhD student<br>
JNCASR, Bangalore<br>
India<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, May 23, 2018 at 3:30 PM, <span dir="ltr"><<a href="mailto:wannier-request@lists.quantum-espresso.org" target="_blank">wannier-request@lists.quantum-espresso.org</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Send Wannier mailing list submissions to<br>
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Today's Topics:<br>
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1. Error: Unable to satisfy B1 (Rajdeep Banerjee)<br>
2. Re: Error: Unable to satisfy B1 (Junfeng Qiao)<br>
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<br>
Message: 1<br>
Date: Tue, 22 May 2018 18:02:47 +0530<br>
From: Rajdeep Banerjee <<a href="mailto:rajdeep.jzs@gmail.com">rajdeep.jzs@gmail.com</a>><br>
To: <a href="mailto:wannier@lists.quantum-espresso.org">wannier@lists.quantum-<wbr>espresso.org</a><br>
Subject: [Wannier] Error: Unable to satisfy B1<br>
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<<a href="mailto:CA%2BYfB7QM4tsvjaGts0fecSOQ3GJMQY2p-e9R9e09biXtChhftg@mail.gmail.com">CA+<wbr>YfB7QM4tsvjaGts0fecSOQ3GJMQY2p<wbr>-e9R9e09biXtChhftg@mail.gmail.<wbr>com</a>><br>
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<br>
Dear all,<br>
I was trying to generate seedname.nnkp file and I am getting<br>
the following error:<br>
<br>
Unable to satisfy B1 with any of the first 12 shells<br>
Your cell might be very long, or you may have an irregular MP grid<br>
Try increasing the parameter search_shells in the win file (default=12)<br>
<br>
System:<br>
Orthorhombic unit cell with 14 Angstrom vacuum in z-direction.<br>
<br>
I have tried the following:<br>
1. Increased the precision of the lattice parameters<br>
2. Decreased tolerance kmesh_tol<br>
<br>
But the error persists. I am attaching the input file for your convenience.<br>
Thanks in advance!<br>
<br>
best regards,<br>
-- <br>
Rajdeep Banerjee<br>
PhD student<br>
JNCASR, Bangalore<br>
India<br>
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Message: 2<br>
Date: Wed, 23 May 2018 08:50:40 +0800<br>
From: Junfeng Qiao <<a href="mailto:qiao0junfeng@gmail.com">qiao0junfeng@gmail.com</a>><br>
To: <a href="mailto:wannier@lists.quantum-espresso.org">wannier@lists.quantum-<wbr>espresso.org</a><br>
Subject: Re: [Wannier] Error: Unable to satisfy B1<br>
Message-ID: <1662570.lcuBTUOixh@hzwtech><br>
Content-Type: text/plain; charset="us-ascii"<br>
<br>
Hi Rajdeep,<br>
<br>
The lattice constant along the z-direction is much larger than x and y in your <br>
structure. As the the output suggested, you can increase search_shells to a <br>
much larger value. It worked for me. <br>
<br>
Junfeng Qiao<br>
<br>
On Tuesday, May 22, 2018 8:32:47 PM CST Rajdeep Banerjee wrote:<br>
> Dear all,<br>
> I was trying to generate seedname.nnkp file and I am getting<br>
> the following error:<br>
> <br>
> Unable to satisfy B1 with any of the first 12 shells<br>
> Your cell might be very long, or you may have an irregular MP grid<br>
> Try increasing the parameter search_shells in the win file (default=12)<br>
> <br>
> System:<br>
> Orthorhombic unit cell with 14 Angstrom vacuum in z-direction.<br>
> <br>
> I have tried the following:<br>
> 1. Increased the precision of the lattice parameters<br>
> 2. Decreased tolerance kmesh_tol<br>
> <br>
> But the error persists. I am attaching the input file for your convenience.<br>
> Thanks in advance!<br>
> <br>
> best regards,<br>
<br>
<br>
<br>
<br>
<br>
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End of Wannier Digest, Vol 124, Issue 11<br>
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</blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr">Rajdeep Banerjee<br>PhD student<div>JNCASR, Bangalore</div><div>India</div></div></div>
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